2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

C21H22FN3O4S — CID 99963520

IUPAC2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccc(F)cc4)o3)C2)cc1
InChIInChI=1S/C21H22FN3O4S/c1-2-28-18-9-11-19(12-10-18)30(26,27)25-13-3-4-16(14-25)21-24-23-20(29-21)15-5-7-17(22)8-6-15/h5-12,16H,2-4,13-14H2,1H3/t16-/m1/s1
InChIKeyAMXKUQHLHWEGOI-MRXNPFEDSA-N
MW431.49 g/mol
LogP3.84
Rot. Bonds6

About 2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 99963520) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID99963520
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccc(F)cc4)o3)C2)cc1
InChIInChI=1S/C21H22FN3O4S/c1-2-28-18-9-11-19(12-10-18)30(26,27)25-13-3-4-16(14-25)21-24-23-20(29-21)15-5-7-17(22)8-6-15/h5-12,16H,2-4,13-14H2,1H3/t16-/m1/s1
InChIKeyAMXKUQHLHWEGOI-MRXNPFEDSA-N
XLogP3.84
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 99963715
2-(4-fluorophenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
CID 121069600
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069649
(4-ethoxyphenyl)-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069342
2-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 132944448
2-[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069644
2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069650
2-[(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methylpyrimidin-5-yl)-1,3,4-oxadiazole
CID 99963961
N-[4-[(3R)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 99963727
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 43975759
2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 90542573
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 53130747

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 99963520) is 2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4ccc(F)cc4)o3)C2)cc1.
What is the InChIKey of 2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is AMXKUQHLHWEGOI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-2-28-18-9-11-19(12-10-18)30(26,27)25-13-3-4-16(14-25)21-24-23-20(29-21)15-5-7-17(22)8-6-15/h5-12,16H,2-4,13-14H2,1H3/t16-/m1/s1.
What are the key properties of 2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 431.49 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 99963520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).